Dynamical stability of NiTi under high pressure and high temperature
•We obtained the high temperature phonons under high pressure.•The phonon-phonon interactions are considered.•The dynamical stable region of austenite NiTi in phase diagram is predicted. By using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation,...
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| Veröffentlicht in: | Journal of alloys and compounds 2014-09, Vol.608, p.258-260 |
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| container_title | Journal of alloys and compounds |
| container_volume | 608 |
| creator | Hu, Cui-E Zeng, Zhao-Yi Niu, Zhen-Wei Cai, Ling-Cang Kong, Chun-Yang Cui, Yu-Ting |
| description | •We obtained the high temperature phonons under high pressure.•The phonon-phonon interactions are considered.•The dynamical stable region of austenite NiTi in phase diagram is predicted.
By using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon–phonon interactions are considered. Based on well reproducing the observed high temperature phonon frequencies at zero pressure, we predict the high temperature phonons under high pressure, and obtain the critical temperature, in which the frequencies were promoted from imaginary to real. And then the stable region of austenite NiTi in phase diagram is predicted successfully. |
| doi_str_mv | 10.1016/j.jallcom.2014.04.090 |
| format | Article |
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By using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon–phonon interactions are considered. Based on well reproducing the observed high temperature phonon frequencies at zero pressure, we predict the high temperature phonons under high pressure, and obtain the critical temperature, in which the frequencies were promoted from imaginary to real. And then the stable region of austenite NiTi in phase diagram is predicted successfully.</description><identifier>ISSN: 0925-8388</identifier><identifier>EISSN: 1873-4669</identifier><identifier>DOI: 10.1016/j.jallcom.2014.04.090</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Condensed matter: structure, mechanical and thermal properties ; Density functional theory ; Exact sciences and technology ; Intermetallics ; Lattice dynamics ; Mathematical analysis ; Nickel base alloys ; Nickel compounds ; Nickel titanides ; Nitinol ; Phonon states and bands, normal modes, and phonon dispersion ; Phonons ; Phonons and vibrations in crystal lattices ; Physics ; Shape memory alloys ; Titanium compounds</subject><ispartof>Journal of alloys and compounds, 2014-09, Vol.608, p.258-260</ispartof><rights>2014 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c405t-761fdb7d1d19142cdebd30aa477529f58b52fafcb71a69cb43bb2a20cd8ff87a3</citedby><cites>FETCH-LOGICAL-c405t-761fdb7d1d19142cdebd30aa477529f58b52fafcb71a69cb43bb2a20cd8ff87a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0925838814009037$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28513090$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Hu, Cui-E</creatorcontrib><creatorcontrib>Zeng, Zhao-Yi</creatorcontrib><creatorcontrib>Niu, Zhen-Wei</creatorcontrib><creatorcontrib>Cai, Ling-Cang</creatorcontrib><creatorcontrib>Kong, Chun-Yang</creatorcontrib><creatorcontrib>Cui, Yu-Ting</creatorcontrib><title>Dynamical stability of NiTi under high pressure and high temperature</title><title>Journal of alloys and compounds</title><description>•We obtained the high temperature phonons under high pressure.•The phonon-phonon interactions are considered.•The dynamical stable region of austenite NiTi in phase diagram is predicted.
By using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon–phonon interactions are considered. Based on well reproducing the observed high temperature phonon frequencies at zero pressure, we predict the high temperature phonons under high pressure, and obtain the critical temperature, in which the frequencies were promoted from imaginary to real. And then the stable region of austenite NiTi in phase diagram is predicted successfully.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density functional theory</subject><subject>Exact sciences and technology</subject><subject>Intermetallics</subject><subject>Lattice dynamics</subject><subject>Mathematical analysis</subject><subject>Nickel base alloys</subject><subject>Nickel compounds</subject><subject>Nickel titanides</subject><subject>Nitinol</subject><subject>Phonon states and bands, normal modes, and phonon dispersion</subject><subject>Phonons</subject><subject>Phonons and vibrations in crystal lattices</subject><subject>Physics</subject><subject>Shape memory alloys</subject><subject>Titanium compounds</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LxDAQhoMouK7-BKEXwUtr0jZNchLZ9QsWvaznMM2Hm9Ivk1bYf2-XLl4XhhkYnpkXHoRuCU4IJsVDlVRQ16prkhSTPMFTCXyGFoSzLM6LQpyjBRYpjXnG-SW6CqHCGBORkQVar_ctNE5BHYUBSle7YR91NvpwWxeNrTY-2rnvXdR7E8LoTQStnjeDaXrjYZiW1-jCQh3MzXEu0dfL83b1Fm8-X99XT5tY5ZgOMSuI1SXTRBNB8lRpU-oMA-SM0VRYykuaWrCqZAQKoco8K8sUUqw0t5YzyJbofv7b--5nNGGQjQvK1DW0phuDJAVjguOpnUZpwUhGaY4nlM6o8l0I3ljZe9eA30uC5UGwrORRsDwIlngqcbi7O0ZAmPxZD61y4f845ZRkM_c4c2ZS8-uMl0E50yqjnTdqkLpzJ5L-ADH8k_4</recordid><startdate>20140925</startdate><enddate>20140925</enddate><creator>Hu, Cui-E</creator><creator>Zeng, Zhao-Yi</creator><creator>Niu, Zhen-Wei</creator><creator>Cai, Ling-Cang</creator><creator>Kong, Chun-Yang</creator><creator>Cui, Yu-Ting</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20140925</creationdate><title>Dynamical stability of NiTi under high pressure and high temperature</title><author>Hu, Cui-E ; Zeng, Zhao-Yi ; Niu, Zhen-Wei ; Cai, Ling-Cang ; Kong, Chun-Yang ; Cui, Yu-Ting</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c405t-761fdb7d1d19142cdebd30aa477529f58b52fafcb71a69cb43bb2a20cd8ff87a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density functional theory</topic><topic>Exact sciences and technology</topic><topic>Intermetallics</topic><topic>Lattice dynamics</topic><topic>Mathematical analysis</topic><topic>Nickel base alloys</topic><topic>Nickel compounds</topic><topic>Nickel titanides</topic><topic>Nitinol</topic><topic>Phonon states and bands, normal modes, and phonon dispersion</topic><topic>Phonons</topic><topic>Phonons and vibrations in crystal lattices</topic><topic>Physics</topic><topic>Shape memory alloys</topic><topic>Titanium compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hu, Cui-E</creatorcontrib><creatorcontrib>Zeng, Zhao-Yi</creatorcontrib><creatorcontrib>Niu, Zhen-Wei</creatorcontrib><creatorcontrib>Cai, Ling-Cang</creatorcontrib><creatorcontrib>Kong, Chun-Yang</creatorcontrib><creatorcontrib>Cui, Yu-Ting</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hu, Cui-E</au><au>Zeng, Zhao-Yi</au><au>Niu, Zhen-Wei</au><au>Cai, Ling-Cang</au><au>Kong, Chun-Yang</au><au>Cui, Yu-Ting</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dynamical stability of NiTi under high pressure and high temperature</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2014-09-25</date><risdate>2014</risdate><volume>608</volume><spage>258</spage><epage>260</epage><pages>258-260</pages><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>•We obtained the high temperature phonons under high pressure.•The phonon-phonon interactions are considered.•The dynamical stable region of austenite NiTi in phase diagram is predicted.
By using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon–phonon interactions are considered. Based on well reproducing the observed high temperature phonon frequencies at zero pressure, we predict the high temperature phonons under high pressure, and obtain the critical temperature, in which the frequencies were promoted from imaginary to real. And then the stable region of austenite NiTi in phase diagram is predicted successfully.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jallcom.2014.04.090</doi><tpages>3</tpages></addata></record> |
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| identifier | ISSN: 0925-8388 |
| ispartof | Journal of alloys and compounds, 2014-09, Vol.608, p.258-260 |
| issn | 0925-8388 1873-4669 |
| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | Condensed matter: structure, mechanical and thermal properties Density functional theory Exact sciences and technology Intermetallics Lattice dynamics Mathematical analysis Nickel base alloys Nickel compounds Nickel titanides Nitinol Phonon states and bands, normal modes, and phonon dispersion Phonons Phonons and vibrations in crystal lattices Physics Shape memory alloys Titanium compounds |
| title | Dynamical stability of NiTi under high pressure and high temperature |
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